Materials Data on Zn2SnSbO6 by Materials Project

Abstract

Zn2SnSbO6 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form distorted ZnO4 tetrahedra that share corners with four equivalent SnO6 octahedra, corners with four equivalent SbO6 octahedra, and corners with two equivalent ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 63–82°. There are a spread of Zn–O bond distances ranging from 2.03–2.12 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form distorted ZnO4 tetrahedra that share corners with four equivalent SnO6 octahedra, corners with four equivalent SbO6 octahedra, and corners with two equivalent ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 64–82°. There are a spread of Zn–O bond distances ranging from 2.02–2.17 Å. Sn3+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with four equivalent SbO6 octahedra, and corners with eight ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–48°. There are a spread of Sn–O bond distances ranging from 2.08–2.20 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four equivalent SnO6 octahedra, and corners with eight ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–48°. There are a spread of Sb–O bond distances ranging from 2.09–2.18 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zn2+, one Sn3+, and one Sb5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zn2+, one Sn3+, and one Sb5+ atom. In the third O2- site, O2- is bonded to two Zn2+ and two equivalent Sb5+ atoms to form distorted corner-sharing OZn2Sb2 tetrahedra. In the fourth O2- site, O2- is bonded to two Zn2+ and two equivalent Sn3+ atoms to form distorted corner-sharing OZn2Sn2 tetrahedra.